Tuning the Electronic Bandgap of Penta-Graphene from Insulator to Metal Through Functionalization: A First-Principles Calculation
Year: 2024
Type: article
Abstract: We performed first-principles density functional theory (DFT) calculations to numerically investigate the electronic band structures of penta-graphene (PG), a novel two-dimensional carbon material with a pentagonal lattice structure, and its chemically functionalized forms. Specifically, we studied hydrogenated PG (h-PG), fluorinated PG (f-PG), and chlorinated PG (Cl-PG). We used the generalized gradient approximation (GGA) and the hybrid Heyd-Scuseria-Ernzerhof (HSE06) exchange-correlation functional in the DFT-based software VASP to capture electronic properties accurately. Our results indicate that hydrogenation and fluorination increased the indirect bandgap of PG from 3.05 eV to 4.97 eV and 4.81 eV, respectively, thereby effectively transforming PG from a semiconductor to an insulator. In contrast, we found that chlorination closed the bandgap, thus indicating the metallic behavior of Cl-PG. These results highlight the feasibility of tuning the electronic properties of PG through functionalization, offering insight into designing new materials for nanoelectronic applications.
Source: Nanomaterials
DOI: 10.3390/nano14211751
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,296
Awards: COMPUTATIONALLY-EFFICIENT MACHINE LEARNING-BASED HOLISTIC OPTIMIZATION OF THERMOPHOTOVOLTAIC SYSTEMS THROUGH NANO-PHOTONIC ENGINEERING, NANOSCALE ANALYSIS OF ELECTRON AND PHONON TRANSPORT PROPERTIES OF CHALCOGENIDES THERMOELECTRIC MATERIALS MODELING AND SIMULATION WITH APPLICATIONS OF SOLAR THERMOELECTRIC GENERATORS.
OpenAlex ID: W4403944781